N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide

C25H30F2N2O3S — CID 90790748

IUPACN-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
SMILESCOc1ccc([C@]23CC[C@H](NC(=O)c4cccc(SC(F)F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H30F2N2O3S/c1-29-14-18-12-19(28-23(30)16-5-4-6-20(11-16)33-24(26)27)9-10-25(18,15-29)17-7-8-21(31-2)22(13-17)32-3/h4-8,11,13,18-19,24H,9-10,12,14-15H2,1-3H3,(H,28,30)/t18-,19+,25-/m1/s1
InChIKeyYPGCWWDIRIRTPI-HHJKRLRDSA-N
MW476.59 g/mol
LogP4.80
Rot. Bonds7

About N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide

N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide (PubChem CID 90790748) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
PubChem CID90790748
Molecular FormulaC25H30F2N2O3S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC NameN-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide
SMILESCOc1ccc([C@]23CC[C@H](NC(=O)c4cccc(SC(F)F)c4)C[C@@H]2CN(C)C3)cc1OC
InChIInChI=1S/C25H30F2N2O3S/c1-29-14-18-12-19(28-23(30)16-5-4-6-20(11-16)33-24(26)27)9-10-25(18,15-29)17-7-8-21(31-2)22(13-17)32-3/h4-8,11,13,18-19,24H,9-10,12,14-15H2,1-3H3,(H,28,30)/t18-,19+,25-/m1/s1
InChIKeyYPGCWWDIRIRTPI-HHJKRLRDSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide with MolForge

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Related Compounds

N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3,4-dimethoxybenzamide
CID 69443773
N-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 69445058
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]pyridine-4-carboxamide
CID 143317126
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
CID 11960297
N-[(3aS,5S,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 11960622
N-[(7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-chloro-2-fluorobenzamide
CID 143317113
N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-2,5-difluorobenzamide
CID 11960408
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3,5-difluorophenyl)urea
CID 69440812
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11960198
1-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-[4-bromo-2-(trifluoromethyl)phenyl]urea
CID 91187090
1-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(2,3,4-trifluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11959921

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide?
The IUPAC name of N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide (CID 90790748) is N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide is COc1ccc([C@]23CC[C@H](NC(=O)c4cccc(SC(F)F)c4)C[C@@H]2CN(C)C3)cc1OC.
What is the InChIKey of N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide?
The InChIKey is YPGCWWDIRIRTPI-HHJKRLRDSA-N. The full InChI is InChI=1S/C25H30F2N2O3S/c1-29-14-18-12-19(28-23(30)16-5-4-6-20(11-16)33-24(26)27)9-10-25(18,15-29)17-7-8-21(31-2)22(13-17)32-3/h4-8,11,13,18-19,24H,9-10,12,14-15H2,1-3H3,(H,28,30)/t18-,19+,25-/m1/s1.
What are the key properties of N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide?
N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide has a molecular weight of 476.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5S,7aS)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(difluoromethylsulfanyl)benzamide is sourced from PubChem (CID 90790748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).